[Wien] Zn K-edge with QTL-B Error and Select error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Oct 8 09:31:37 CEST 2014
Why don't you run with the WIEN2k-defaults and a core separation energy
of -6.0 ???
From your scf files we can see that your setup includes the 3p states
as valence (and maybe at some time even the 3s state, which should be
around -9 Ry is included as LO).
> :E1_0001: E( 1)= 0.6000
> APW+lo
> :E1_0001: E( 1)= -0.0867 E(BOTTOM)= -1.098 E(TOP)= 0.925 2 3
662
> LOCAL ORBITAL
Of course one can do this, but then you have to make sure that the 3p
LO-energy is always at very low energy (around -8 and -4 Ry), but as you
can see above, you have it at -0.08 Ry, which means that you "lost" the
3p state during scf (check your scf file at which iteration you "lost"
the l=1 LO energy parameter at very low energies).
This can happen for instance because in one scf-cycle the 3p states got
lower than your EMIN (case.in1c), because due to the core hole all
states on that atom will shift to even lower energies or the automatic
search with the default starting energy found first the 4p instead of
the 3p resonance due to a large oszillation during scf, or -most likely-
because you used "-in1new".
In essence:
a) I suggest to use the defaults in wien2k.
b) If you want to include the 3p states, make sure that in your scf file
you find in every iteration (BEFORE some QTL-B error occurs !!) an 3p
energy parameter at VERY low energies (maybe -3 to -6 Ry).
Lower EMAX in case.in1c and maybe even set the E-p-LO parameter to a
more negative value.
c) NEVER USE "-in1new", unless you know exactly what you are doing. In
particular when larger scf-oszillations occur, -in1new may loose a deep
semicore state. "-in1new" should eventually only be used once you are
converged and found out that the "optimal" E-parameters where not found
automatically for some shallow semicore-states (and small sphere-sizes).
d) I hope you have compensated the missing core-electron by increasing
NE in case.in2c or added a background charge in case.inm ?? !!
---------------
You also sent a case.in1c file for the 0.3-core hole, and say it "worked".
However, I can see that this calculation is for sure totally wrong, even
if no QTL-B error occured (which I wonder very much !)
------------ case.in1cnew for corehole 0.3 -------
WFFIL EF=-.15129 (WFFIL, WFPRI, ENFIL, SUPWF)
7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
-.35129 6 0 global e-param with N other choices, napw
0 -0.618 0.000 CONT 1
0 -1.199 0.000 CONT 1
1 -0.469 0.000 CONT 1
1 -6.338 0.001 STOP 1
2 -0.557 0.000 CONT 1
2 -0.874 0.000 CONT 1
EF must not be negative for a reasonable "bulk"-simulation (only for
surfaces, ...)
The L=1 -LO at -6.33 is ok, but the
L=0 and L=2 -LOs MUST NOT be so close in energy to the
corresponding APW-energies.
> I want to calculate _Zn K-edge_ ELNES of the *_ZnS (both bulk and
> nanosheet)_*
> For the scf of bulk (without supercell), I have no problem. The scf
> run successfully.
>
> When I want to use core-hole approximation (for *Zn 1s ELNES*) in the
> both bulk and nano-sheet supercells of *ZnS*, the L2main - QTL-B Error
> (and sometimes select error) appears for both calculations. All
> recommendations about solving this error listed in mailing list and FAQ
> could not solve this error in my case!!! Such as reducing the mixing
> factor, removing the local orbital in zno.in1c, or using the switch -in1new.
> It is worthwhile to mention that a similar error occurred for *Zn
> K-edge* in supercell of the bulk of *ZnO*, already.
> I removed it by setting the separation energy between core and valence
> states to *-6.4 Ryd*. This setting results to change the basis set in
> the ZnO.in1c.
> But, this solution did not work for *ZnS ELNES (in both bulk and
> nanosheet supercells)*.
> By attention to the WIEN2k-FAQ: QTL-B page, seems that error is
> concerned to the Zn atom that I want to calculate its ELNES!! It is
> obvious in the case.scf1 (bold line):
> ----------------------------------------------------------------------------------------------
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn1
> :e__0001: OVERALL ENERGY PARAMETER IS 0.6000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E1_0001: E( 1)= 0.6000
> APW+lo
> :E1_0001: E( 1)= -0.0867 E(BOTTOM)= -1.098 E(TOP)= 0.925 2 3 662
> LOCAL ORBITAL
> *:E2_0001: E( 2)= 0.6000 E(BOTTOM)= 0.196 E(TOP)= -200.000 1 -1 97*
> APW+lo
> :E0_0001: E( 0)= 0.6000
> APW+lo
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zn2
> :e__0002: OVERALL ENERGY PARAMETER IS 0.6000
> OVERALL BASIS SET ON ATOM IS LAPW
> :E1_0002: E( 1)= 0.6000
> APW+lo
> :E1_0002: E( 1)= -5.5814 E(BOTTOM)= -5.588 E(TOP)= -5.575 2 2 116
> LOCAL ORBITAL
> :E2_0002: E( 2)= -0.2284 E(BOTTOM)= -0.348 E(TOP)= -0.109 0 0 182
> APW+lo
> :E0_0002: E( 0)= 0.6000
> APW+lo
> ---------------------------------------------------
>
> I list the case.scf2 for helping:
>
> zns.scf2:
> --------------------------------------------------------------------------------------------------
> :GAP : -99999. Ry = -9999. eV ( metallic )
> Bandranges (emin - emax) and occupancy:
> :BAN00648: 648 0.494479 0.515537 1.49104788
> :BAN00649: 649 0.495724 0.516119 0.25151482
> :BAN00650: 650 0.495724 0.519231 0.21989149
> :BAN00651: 651 0.501159 0.520273 0.10315842
> :BAN00652: 652 0.504336 0.526340 0.02506537
> :BAN00653: 653 0.504336 0.529920 0.02544533
> :BAN00654: 654 0.506316 0.531017 0.00655080
> :BAN00655: 655 0.506946 0.539178 0.00294335
> :BAN00656: 656 0.506946 0.553448 0.00344061
> :BAN00657: 657 0.507261 0.555501 0.00189366
> :BAN00658: 658 0.508108 0.560361 0.00026090
> :BAN00659: 659 0.515953 0.560972 0.00000000
> :BAN00660: 660 0.517677 0.561383 0.00000000
> :BAN00661: 661 0.517677 0.562859 0.00000000
> :BAN00662: 662 0.523404 0.563617 0.00000000
> :BAN00663: 663 0.523404 0.563832 0.00000000
> Energy to separate low and high energystates: -0.28557
> :NOE : NUMBER OF ELECTRONS =1296.000
> *:FER : F E R M I - ENERGY(TETRAH.M.)= 0.5086780235*
> :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
> -----------------------------------------------------------------------------------------------------
>
> Please help me for this error. How can I remove this error?
>
> Any help can be useful.
>
>
> Thanks
> Hajar Nejati
>
>
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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